Spektraris NMR
3beta-Acetoxyurs-9(11),12-diene-1beta,2alpha-diol
Common Name: 3beta-Acetoxyurs-9(11),12-diene-1beta,2alpha-diol
Synonyms: 3beta-Acetoxyurs-9(11),12-diene-1beta,2alpha-diol
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-18-12-14-29(6)16-17-30(7)21(24(29)19(18)2)10-11-23-31(30,8)15-13-22-28(4,5)27(36-20(3)33)25(34)26(35)32(22,23)9/h10-11,18-19,22,24-27,34-35H,12-17H2,1-9H3/t18-,19+,22+,24+,25-,26-,27+,29-,30-,31-,32+/m1/s1
InChIKey: InChIKey=UQGSMFKDXAUNNN-BYGGKPFOSA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Topcu, G., Turkmen, Z., Ulubelen, A., Schilling, J.K., Kingston, D.G.I. J Nat Prod (2004) 67, 118-21
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH) | 79.9 |
| 2 (CH) | 71.7 |
| 3 (CH) | 81.2 |
| 4 (C) | 38.6 |
| 5 (CH) | 45.4 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 31.1 |
| 8 (C) | 40.9 |
| 9 (C) | 152.1 |
| 10 (C) | 43.1 |
| 11 (CH) | 120.2 |
| 12 (CH) | 121 |
| 13 (C) | 149 |
| 14 (C) | 45.2 |
| 15 (CH2) | 27.4 |
| 16 (CH2) | 26.1 |
| 17 (C) | 31.2 |
| 18 (CH) | 48.2 |
| 19 (CH) | 39.3 |
| 20 (CH) | 39.4 |
| 21 (CH2) | 31.9 |
| 22 (CH2) | 41.8 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 17.6 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 18.4 |
| 27 (CH3) | 21.8 |
| 28 (CH3) | 28.5 |
| 29 (CH3) | 16.6 |
| 30 (CH3) | 21.6 |
| 3a (C) | 171.5 |
| 3b (CH3) | 21.2 |
